2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine

C62H76N2 — CID 87307828

IUPAC2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)ccc2c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C62H76N2/c1-9-11-13-15-17-25-31-55-56(32-26-18-16-14-12-10-2)60-46-54(64(50-29-23-20-24-30-50)52-39-35-48(36-40-52)62(6,7)8)42-44-58(60)57-43-41-53(45-59(55)57)63(49-27-21-19-22-28-49)51-37-33-47(34-38-51)61(3,4)5/h19-24,27-30,33-46H,9-18,25-26,31-32H2,1-8H3
InChIKeyKIICMKDAQMRCCZ-UHFFFAOYSA-N
MW849.30 g/mol
LogP19.33
Rot. Bonds20

About 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine

2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine (PubChem CID 87307828) has the molecular formula C62H76N2 and a molecular weight of 849.30 g/mol. Its IUPAC name is 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
PubChem CID87307828
Molecular FormulaC62H76N2
Molecular Weight849.30 g/mol
Exact Mass848.60
IUPAC Name2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)ccc2c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C62H76N2/c1-9-11-13-15-17-25-31-55-56(32-26-18-16-14-12-10-2)60-46-54(64(50-29-23-20-24-30-50)52-39-35-48(36-40-52)62(6,7)8)42-44-58(60)57-43-41-53(45-59(55)57)63(49-27-21-19-22-28-49)51-37-33-47(34-38-51)61(3,4)5/h19-24,27-30,33-46H,9-18,25-26,31-32H2,1-8H3
InChIKeyKIICMKDAQMRCCZ-UHFFFAOYSA-N
XLogP19.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.30
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine
CID 144657375
4-tert-butyl-N,N-diphenylaniline
CID 11312667
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
5-tert-butyl-3-N-[3-[3-tert-butyl-N-triphenylen-2-yl-5-(N-triphenylen-2-ylanilino)anilino]phenyl]-1-N-phenyl-1-N,3-N-di(triphenylen-2-yl)benzene-1,3-diamine
CID 168843333
2-N,7-N-bis[2-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 154592837
2-N,6-N-bis(3,5-dimethylphenyl)-9,10-diethyl-2-N,6-N-diphenylanthracene-2,6-diamine
CID 88869113
2-N,7-N-bis[2-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)phenyl]-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine
CID 154592904
9,10-bis(2-butyl-3-methylphenyl)-N,N-diphenylanthracen-2-amine
CID 89357223
tert-butylbenzene;hexane
CID 175254424

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine (CID 87307828) is 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine is CCCCCCCCc1c(CCCCCCCC)c2cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)ccc2c2ccc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?
The InChIKey is KIICMKDAQMRCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76N2/c1-9-11-13-15-17-25-31-55-56(32-26-18-16-14-12-10-2)60-46-54(64(50-29-23-20-24-30-50)52-39-35-48(36-40-52)62(6,7)8)42-44-58(60)57-43-41-53(45-59(55)57)63(49-27-21-19-22-28-49)51-37-33-47(34-38-51)61(3,4)5/h19-24,27-30,33-46H,9-18,25-26,31-32H2,1-8H3.
What are the key properties of 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine?
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine has a molecular weight of 849.30 g/mol, XLogP of 19.33, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-tert-butylphenyl)-9,10-dioctyl-2-N,7-N-diphenylphenanthrene-2,7-diamine is sourced from PubChem (CID 87307828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).